Related papers: Energy Stable Scheme for Random Batch Molecular Dy…
Avoidance of the harmful effects of runaway electrons (REs) in plasma-terminating disruptions is pivotal in the design of safety systems for magnetic fusion devices. Here, we describe a computationally efficient numerical tool, that allows…
In many real-world scenarios, the underlying random fluctuations are non-Gaussian, particularly in contexts where heavy-tailed data distributions arise. A typical example of such non-Gaussian phenomena calls for L\'evy noise, which…
We report on the application of an evolutionary algorithm (EA) to enhance performance of an ultra-cold quantum gas experiment. The production of a $^{87}$Rubidium Bose-Einstein condensate (BEC) can be divided into fundamental cooling steps,…
Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schr\"odinger equation to obtain molecular energies has been demonstrated to scale polynomially with system…
In this review, we describe and analyze a mesoscale simulation method for fluid flow, which was introduced by Malevanets and Kapral in 1999, and is now called multi-particle collision dynamics (MPC) or stochastic rotation dynamics (SRD).…
The reaction-diffusion master equation (RDME) is a model that allows for efficient on-lattice simulation of spatially resolved stochastic chemical kinetics. Compared to off-lattice hard-sphere simulations with Brownian Dynamics (BD) or…
The hierarchical equations of motion technique has found widespread success as a tool to generate the numerically exact dynamics of non-Markovian open quantum systems. However, its application to low temperature environments remains a…
In molecular simulation and fluid mechanics, the coupling of a particle domain with a continuum representation of its embedding environment is an ongoing challenge. In this work, we show a novel approach where the latest version of the…
We propose a fast potential splitting Markov Chain Monte Carlo method which costs $O(1)$ time each step for sampling from equilibrium distributions (Gibbs measures) corresponding to particle systems with singular interacting kernels. We…
In this work, Entropy-Stable (ES) schemes are formulated for the multicomponent compressible Euler equations. Entropy-conservative (EC) and ES fluxes are derived. Particular attention is paid to the limit case of zero partial densities…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
A computational fluid dynamics methodology for the simulation of electromagnetic interactions in compressible reacting flows has been formulated. The developed code, named EMI, is based on the SENGA Direct Numerical Simulation (DNS)…
We analyze deficiencies of commonly used Coulomb approximations in Generalized Born solvation energy calculation models and report a development of a new fast surface-based method (FSBE) for numerical calculations of the solvation energy of…
We continue the investigation of kinetic models of a system in contact via stochastic interactions with several spatially homogeneous thermal reservoirs at different temperatures. Considering models different from those investigated in…
The solvation free energy (SFE) of molecules and ions is a fundamental property governing their solvation behavior and solubility. Molecular simulations offer a route to compute SFEs using alchemical free energy methods, such as…
Wind power is playing an increasingly important role in electricity markets. However, it's inherent variability and uncertainty cause operational challenges and costs as more operating reserves are needed to maintain system reliability.…
The Bethe-Salpeter equation (BSE) formalism is a computationally affordable method for the calculation of accurate optical excitation energies in molecular systems. Similar to the ubiquitous adiabatic approximation of time-dependent…
An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
The hybrid method combining particle-in-cell and magnetohydrodynamics can be used to study the interaction between energetic particles and global plasma modes. In this paper we introduce the M3D-C1-K code, which is developed based on the…